iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 315

Identifiers

  • Canonical SMILES: 
    COc1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)N(=O)=O
  • IUPAC name: 
    N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]benzamide
  • InChi: 
    InChI=1S/C37H44N6O6S2/c1-40(2)20-19-30(27-50-32-10-5-4-6-11-32)38-34-18-17-33(25-35(34)43(45)46)51(47,48)39-37(44)28-13-15-31(16-14-28)42-23-21-41(22-24-42)26-29-9-7-8-12-36(29)49-3/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)/t30-/m1/s1
  • InChiKey: 
    BMFIKSDWRTVGGF-SSEXGKCCSA-N

External links


16109156
CHEMBL385119
17266569

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 23c

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 732.28 g/mol
HBA 12
HBD 2
HBA + HBD 14
AlogP 4.89
TPSA 140.04
RB 15
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 23c BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23c B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5521 Navitoclax DB12340
0.5070 Venetoclax DB11581
0.4634 Amisulpride DB06288
0.4495 Sultopride DB13273
0.4444 Bitopertin DB12426
0.4337 Sulpiride DB00391
0.4270 Tiapride DB13025
0.4269 Sulfabenzamide DB09355
0.4124 AS-8112 DB09207
0.4118 AZD-7295 DB12724
0.4069 Repinotan DB06506
0.4051 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4049 Zafirlukast DB00549
0.3983 WAY-151693 DB02071
0.3982 Taprenepag DB12623